Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -153.471472 |
Energy at 298.15K | -153.475639 |
Nuclear repulsion energy | 70.340795 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3879 | 3675 | 34.49 | |||
2 | A' | 3306 | 3132 | 5.90 | |||
3 | A' | 3248 | 3077 | 4.98 | |||
4 | A' | 3202 | 3034 | 4.38 | |||
5 | A' | 1742 | 1651 | 131.95 | |||
6 | A' | 1476 | 1398 | 14.65 | |||
7 | A' | 1391 | 1318 | 0.58 | |||
8 | A' | 1352 | 1281 | 5.86 | |||
9 | A' | 1144 | 1084 | 168.10 | |||
10 | A' | 977 | 925 | 9.63 | |||
11 | A' | 492 | 466 | 12.77 | |||
12 | A" | 1021 | 968 | 23.50 | |||
13 | A" | 848 | 803 | 51.66 | |||
14 | A" | 730 | 691 | 0.02 | |||
15 | A" | 459 | 435 | 106.92 |
A | B | C |
---|---|---|
2.02897 | 0.35183 | 0.29984 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.213 | -0.110 | 0.000 |
C2 | 0.000 | 0.441 | 0.000 |
O3 | -1.194 | -0.210 | 0.000 |
H4 | 1.362 | -1.183 | 0.000 |
H5 | 2.090 | 0.521 | 0.000 |
H6 | -0.153 | 1.513 | 0.000 |
H7 | -1.021 | -1.155 | 0.000 |
C1 | C2 | O3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3320 | 2.4095 | 1.0840 | 1.0801 | 2.1211 | 2.4665 | C2 | 1.3320 | 1.3604 | 2.1194 | 2.0915 | 1.0835 | 1.8943 | O3 | 2.4095 | 1.3604 | 2.7351 | 3.3648 | 2.0139 | 0.9603 | H4 | 1.0840 | 2.1194 | 2.7351 | 1.8533 | 3.0929 | 2.3829 | H5 | 1.0801 | 2.0915 | 3.3648 | 1.8533 | 2.4526 | 3.5336 | H6 | 2.1211 | 1.0835 | 2.0139 | 3.0929 | 2.4526 | 2.8059 | H7 | 2.4665 | 1.8943 | 0.9603 | 2.3829 | 3.5336 | 2.8059 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 127.006 | C1 | C2 | H6 | 122.512 | |
C2 | C1 | H4 | 122.286 | C2 | C1 | H5 | 119.887 | |
C2 | O3 | H7 | 108.188 | O3 | C2 | H6 | 110.482 | |
H4 | C1 | H5 | 117.827 |